GENERAL INFO

Title: 000016110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 F 1 N 1 O 2 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -922.813565868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6428 -2.4271 0.4465 8.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7167 -74.5605 -72.8000 -4.1432 8.4057 0.6235

JOB |

Energies

Energy Value Units
SCF Done: -922.813550545 Eh
Zero-point correction 0.256267 Eh
Thermal correction to Energy 0.271901 Eh
Thermal correction to Enthalpy 0.272845 Eh
Thermal correction to Gibbs Free Energy 0.213737 Eh
Sum of electronic and zero-point Energies -922.557284 Eh
Sum of electronic and thermal Energies -922.541650 Eh
Sum of electronic and thermal Enthalpies -922.540706 Eh
Sum of electronic and thermal Free Energies -922.599813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6020 1.1942 -1.7290 7.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7915 -73.8560 -74.3006 0.7290 -8.8632 1.2107

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